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. 2019 Feb 20;9:2343. doi: 10.1038/s41598-018-35819-0

Table 2.

Theoretical binding affinity values of the new designed peptides (column 1–2), calculated by Prime software (www.Schrodinger.com, ΔAffinity, column 3) and by standard MD/MM-GBSA calculations (ΔG* values, column 4).

Peptides Sequence ΔAffinity [kcal/mol] ΔG* value [kcal/mol ± (Std. Err. of Mean)]
Pep2-8 Ac-TVFTSWEEYLDWV-NH 2 — −32.8 ± 0.9
[Y9A]Pep2-8 Ac-TVFTSWEEALDWV-NH2 — −37.4 ± 0.5
[T4R,W12Y]Pep2-8 Ac-TVFRSWEEYLDYV-NH2 −12.9 −39.8 ± 0.4
[T4Y,W12Y]Pep2-8 Ac-TVFYSWEEYLDYV-NH2 −9.7 −40.4 ± 0.4
[T4W,W12Y]Pep2-8 Ac-TVFWSWEEYLDYV-NH2 −9.6 −38.4 ± 0.7

See Experimental section for details.